1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene

C31H40F2O2 — CID 154607274

IUPAC1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCC1CCC(c2ccc(C3CCC(COc4ccc(OCC)c(F)c4F)CC3)cc2)CC1
InChIInChI=1S/C31H40F2O2/c1-3-5-6-22-7-11-24(12-8-22)26-15-17-27(18-16-26)25-13-9-23(10-14-25)21-35-29-20-19-28(34-4-2)30(32)31(29)33/h3,15-20,22-25H,1,4-14,21H2,2H3
InChIKeyFXVJIZPRNKZRAL-UHFFFAOYSA-N
MW482.66 g/mol
LogP8.96
Rot. Bonds10

About 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene

1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene (PubChem CID 154607274) has the molecular formula C31H40F2O2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
PubChem CID154607274
Molecular FormulaC31H40F2O2
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
SMILESC=CCCC1CCC(c2ccc(C3CCC(COc4ccc(OCC)c(F)c4F)CC3)cc2)CC1
InChIInChI=1S/C31H40F2O2/c1-3-5-6-22-7-11-24(12-8-22)26-15-17-27(18-16-26)25-13-9-23(10-14-25)21-35-29-20-19-28(34-4-2)30(32)31(29)33/h3,15-20,22-25H,1,4-14,21H2,2H3
InChIKeyFXVJIZPRNKZRAL-UHFFFAOYSA-N
XLogP8.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene with MolForge

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Related Compounds

1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
2-(4-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021374
2-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967500
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene (CID 154607274) is 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene is C=CCCC1CCC(c2ccc(C3CCC(COc4ccc(OCC)c(F)c4F)CC3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is FXVJIZPRNKZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O2/c1-3-5-6-22-7-11-24(12-8-22)26-15-17-27(18-16-26)25-13-9-23(10-14-25)21-35-29-20-19-28(34-4-2)30(32)31(29)33/h3,15-20,22-25H,1,4-14,21H2,2H3.
What are the key properties of 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene?
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 482.66 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).